4-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 746819
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-3-7-21-19(6-1)20-22-13-17(14-23-20)15-25-8-4-2-5-18(25)16-24-9-11-26-12-10-24/h1,3,6-7,13-14,18H,2,4-5,8-12,15-16H2
• InChIKey: OVTXPXZNXZVDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-[(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9320804
• LogD (pH = 7.4): 0.85833746
• Log P: 2.0476882
• 摩尔折射率: 113.053 cm^3
• 极化性: 40.477093 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.77
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5